REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1p3m_1_A DATA FIRST_RESID 437 DATA SEQUENCE KPHRYRPGTV ALREIRRYQK STELLIRKLP FQRLVREIAQ DFKTDLRFQS DATA SEQUENCE SAVMALQEAS EAYLVALFED TNLCAIHAKR VIIMPKDIQL ARRIRGERA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 437 K HA 0.000 nan 4.320 nan 0.000 0.191 437 K C 0.000 176.612 176.600 0.021 0.000 0.988 437 K CA 0.000 56.291 56.287 0.008 0.000 0.838 437 K CB 0.000 32.504 32.500 0.007 0.000 1.064 438 P HA 0.213 nan 4.420 nan 0.000 0.277 438 P C -1.630 175.681 177.300 0.019 0.000 1.354 438 P CA -0.194 62.912 63.100 0.010 0.000 0.891 438 P CB 0.198 31.893 31.700 -0.008 0.000 1.058 439 H N 3.220 122.244 119.070 -0.077 0.000 2.589 439 H HA 0.586 5.142 4.556 -0.000 0.000 0.351 439 H C -1.044 174.194 175.328 -0.149 0.000 1.074 439 H CA -0.722 55.251 56.048 -0.126 0.000 1.203 439 H CB 1.795 31.468 29.762 -0.148 0.000 1.558 439 H HN 0.344 nan 8.280 nan 0.000 0.522 440 R N 4.323 124.346 120.500 -0.795 0.000 2.774 440 R HA 0.310 4.650 4.340 -0.000 0.000 0.272 440 R C -1.659 174.268 176.300 -0.621 0.000 1.000 440 R CA -0.650 55.150 56.100 -0.500 0.000 0.906 440 R CB 2.034 32.211 30.300 -0.204 0.000 1.227 440 R HN 0.559 nan 8.270 nan 0.000 0.468 441 Y N 1.269 121.468 120.300 -0.168 0.000 2.387 441 Y HA 0.440 4.990 4.550 0.000 0.000 0.336 441 Y C 0.433 176.295 175.900 -0.063 0.000 1.067 441 Y CA -0.919 57.125 58.100 -0.093 0.000 1.114 441 Y CB 1.742 40.199 38.460 -0.005 0.000 1.208 441 Y HN 0.281 nan 8.280 nan 0.000 0.458 442 R N 3.318 123.916 120.500 0.163 0.000 2.539 442 R HA 0.215 4.555 4.340 -0.000 0.000 0.275 442 R C -2.595 173.741 176.300 0.059 0.000 1.077 442 R CA -1.821 54.322 56.100 0.072 0.000 1.097 442 R CB 0.056 30.383 30.300 0.045 0.000 1.018 442 R HN 0.344 nan 8.270 nan 0.000 0.483 443 P HA -0.074 nan 4.420 nan 0.000 0.258 443 P C 0.533 177.838 177.300 0.008 0.000 1.187 443 P CA 1.187 64.298 63.100 0.019 0.000 0.767 443 P CB 0.424 32.131 31.700 0.012 0.000 0.770 444 G N 2.606 111.405 108.800 -0.003 0.000 2.376 444 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.208 444 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.208 444 G C 1.414 176.294 174.900 -0.033 0.000 1.032 444 G CA 0.343 45.434 45.100 -0.015 0.000 0.641 444 G HN 0.402 nan 8.290 nan 0.000 0.503 445 T N 1.023 115.556 114.554 -0.035 0.000 2.720 445 T HA -0.046 4.304 4.350 -0.000 0.000 0.268 445 T C 2.461 177.068 174.700 -0.154 0.000 1.037 445 T CA 2.202 64.250 62.100 -0.086 0.000 1.144 445 T CB -0.188 68.638 68.868 -0.071 0.000 0.864 445 T HN 0.316 nan 8.240 nan 0.000 0.444 446 V N 1.111 120.949 119.914 -0.127 0.000 2.453 446 V HA -0.046 4.074 4.120 -0.000 0.000 0.247 446 V C 2.671 178.722 176.094 -0.072 0.000 1.048 446 V CA 1.401 63.625 62.300 -0.126 0.000 1.049 446 V CB -1.003 30.788 31.823 -0.054 0.000 0.672 446 V HN 0.495 nan 8.190 nan 0.000 0.457 447 A N 0.195 122.987 122.820 -0.046 0.000 1.828 447 A HA -0.178 4.142 4.320 -0.000 0.000 0.215 447 A C 2.081 179.645 177.584 -0.032 0.000 1.203 447 A CA 1.863 53.883 52.037 -0.029 0.000 0.614 447 A CB -0.826 18.159 19.000 -0.025 0.000 0.844 447 A HN 0.395 nan 8.150 nan 0.000 0.445 448 L N -0.488 120.711 121.223 -0.040 0.000 2.197 448 L HA -0.208 4.132 4.340 -0.000 0.000 0.215 448 L C 2.619 179.459 176.870 -0.051 0.000 1.095 448 L CA 2.102 56.919 54.840 -0.038 0.000 0.764 448 L CB -0.499 41.537 42.059 -0.039 0.000 0.897 448 L HN 0.456 nan 8.230 nan 0.000 0.436 449 R N -0.482 119.972 120.500 -0.077 0.000 2.073 449 R HA -0.124 4.216 4.340 -0.000 0.000 0.229 449 R C 2.205 178.450 176.300 -0.091 0.000 1.120 449 R CA 1.243 57.283 56.100 -0.100 0.000 0.967 449 R CB -0.042 30.170 30.300 -0.148 0.000 0.862 449 R HN 0.401 nan 8.270 nan 0.000 0.436 450 E N 0.074 120.241 120.200 -0.055 0.000 2.106 450 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 450 E C 1.953 178.589 176.600 0.060 0.000 0.984 450 E CA 1.227 57.623 56.400 -0.007 0.000 0.806 450 E CB -0.018 29.741 29.700 0.098 0.000 0.750 450 E HN 0.383 nan 8.360 nan 0.000 0.458 451 I N 0.908 121.501 120.570 0.037 0.000 2.113 451 I HA -0.310 3.860 4.170 -0.000 0.000 0.238 451 I C 2.515 178.644 176.117 0.019 0.000 1.070 451 I CA 1.256 62.583 61.300 0.046 0.000 1.332 451 I CB -0.288 37.718 38.000 0.010 0.000 1.044 451 I HN 0.048 nan 8.210 nan 0.000 0.402 452 R N 0.266 120.752 120.500 -0.023 0.000 2.091 452 R HA -0.222 4.118 4.340 -0.000 0.000 0.238 452 R C 2.381 178.638 176.300 -0.072 0.000 1.136 452 R CA 1.487 57.563 56.100 -0.039 0.000 0.959 452 R CB -0.575 29.695 30.300 -0.049 0.000 0.856 452 R HN 0.391 nan 8.270 nan 0.000 0.437 453 R N 0.660 121.075 120.500 -0.142 0.000 2.113 453 R HA -0.213 4.127 4.340 -0.000 0.000 0.231 453 R C 2.026 178.172 176.300 -0.256 0.000 1.129 453 R CA 2.028 57.966 56.100 -0.270 0.000 0.915 453 R CB -0.552 29.454 30.300 -0.490 0.000 0.837 453 R HN 0.250 nan 8.270 nan 0.000 0.430 454 Y N 0.726 121.007 120.300 -0.032 0.000 2.333 454 Y HA -0.150 4.400 4.550 -0.000 0.000 0.290 454 Y C 2.497 178.384 175.900 -0.023 0.000 1.144 454 Y CA 1.180 59.263 58.100 -0.028 0.000 1.228 454 Y CB -0.028 38.411 38.460 -0.034 0.000 0.985 454 Y HN 0.308 nan 8.280 nan 0.000 0.542 455 Q N 0.227 120.088 119.800 0.102 0.000 2.364 455 Q HA -0.143 4.197 4.340 -0.000 0.000 0.207 455 Q C 1.638 177.657 176.000 0.032 0.000 0.970 455 Q CA 1.006 56.844 55.803 0.059 0.000 0.888 455 Q CB -0.033 28.726 28.738 0.034 0.000 0.951 455 Q HN 0.564 nan 8.270 nan 0.000 0.469 456 K N 0.395 120.803 120.400 0.013 0.000 2.128 456 K HA 0.016 4.336 4.320 -0.000 0.000 0.202 456 K C 1.283 177.887 176.600 0.007 0.000 1.050 456 K CA 0.539 56.825 56.287 -0.002 0.000 0.966 456 K CB 0.253 32.736 32.500 -0.027 0.000 0.759 456 K HN 0.059 nan 8.250 nan 0.000 0.454 457 S N 0.422 116.132 115.700 0.017 0.000 2.624 457 S HA 0.074 4.544 4.470 -0.000 0.000 0.263 457 S C 0.892 175.520 174.600 0.048 0.000 1.287 457 S CA -0.110 58.108 58.200 0.030 0.000 0.990 457 S CB 1.260 64.486 63.200 0.043 0.000 0.950 457 S HN 0.296 nan 8.310 nan 0.000 0.561 458 T N -3.043 111.533 114.554 0.037 0.000 3.043 458 T HA 0.261 4.611 4.350 -0.000 0.000 0.272 458 T C -0.172 174.542 174.700 0.024 0.000 0.990 458 T CA -0.362 61.756 62.100 0.029 0.000 0.897 458 T CB -0.453 68.425 68.868 0.016 0.000 1.111 458 T HN 0.732 nan 8.240 nan 0.000 0.529 459 E N 2.023 122.244 120.200 0.035 0.000 2.422 459 E HA 0.409 4.759 4.350 -0.000 0.000 0.260 459 E C -0.123 176.480 176.600 0.004 0.000 1.108 459 E CA -0.626 55.787 56.400 0.022 0.000 0.943 459 E CB 0.219 29.941 29.700 0.036 0.000 0.961 459 E HN 0.368 nan 8.360 nan 0.000 0.443 460 L N 1.694 122.903 121.223 -0.024 0.000 2.461 460 L HA 0.046 4.386 4.340 -0.000 0.000 0.272 460 L C 0.863 177.699 176.870 -0.058 0.000 1.197 460 L CA -0.136 54.667 54.840 -0.063 0.000 0.836 460 L CB 0.191 42.189 42.059 -0.102 0.000 1.105 460 L HN 0.574 nan 8.230 nan 0.000 0.477 461 L N 3.643 124.814 121.223 -0.087 0.000 2.640 461 L HA 0.311 4.651 4.340 -0.000 0.000 0.230 461 L C 0.309 177.124 176.870 -0.091 0.000 1.123 461 L CA 0.132 54.908 54.840 -0.105 0.000 0.900 461 L CB 0.120 42.070 42.059 -0.182 0.000 1.146 461 L HN 0.490 nan 8.230 nan 0.000 0.484 462 I N -0.051 120.463 120.570 -0.094 0.000 2.460 462 I HA 0.267 4.437 4.170 -0.000 0.000 0.298 462 I C 0.415 176.508 176.117 -0.040 0.000 0.989 462 I CA -0.722 60.543 61.300 -0.060 0.000 1.173 462 I CB 1.814 39.773 38.000 -0.069 0.000 1.338 462 I HN -0.027 nan 8.210 nan 0.000 0.456 463 R N 4.123 124.629 120.500 0.010 0.000 2.370 463 R HA 0.074 4.414 4.340 -0.000 0.000 0.309 463 R C 1.003 177.342 176.300 0.065 0.000 1.059 463 R CA 0.128 56.244 56.100 0.026 0.000 0.981 463 R CB 0.533 30.852 30.300 0.032 0.000 0.972 463 R HN 0.508 nan 8.270 nan 0.000 0.437 464 K N 2.474 122.904 120.400 0.051 0.000 2.044 464 K HA -0.243 4.077 4.320 -0.000 0.000 0.210 464 K C 1.676 178.352 176.600 0.127 0.000 1.049 464 K CA 1.528 57.874 56.287 0.098 0.000 0.927 464 K CB -0.165 32.369 32.500 0.056 0.000 0.713 464 K HN 0.406 nan 8.250 nan 0.000 0.443 465 L N 1.130 122.397 121.223 0.073 0.000 2.017 465 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 465 L C -1.226 175.671 176.870 0.045 0.000 1.073 465 L CA 1.826 56.695 54.840 0.048 0.000 0.745 465 L CB -0.915 41.162 42.059 0.029 0.000 0.894 465 L HN 0.061 nan 8.230 nan 0.000 0.432 466 P HA -0.190 nan 4.420 nan 0.000 0.217 466 P C 1.593 178.925 177.300 0.052 0.000 1.150 466 P CA 1.326 64.454 63.100 0.046 0.000 0.832 466 P CB -0.196 31.540 31.700 0.059 0.000 0.787 467 F N 0.793 120.724 119.950 -0.031 0.000 2.051 467 F HA -0.184 4.343 4.527 -0.000 0.000 0.296 467 F C 2.494 178.252 175.800 -0.071 0.000 1.122 467 F CA 1.673 59.649 58.000 -0.040 0.000 1.201 467 F CB -0.987 37.994 39.000 -0.032 0.000 0.978 467 F HN -0.151 nan 8.300 nan 0.000 0.472 468 Q N 0.176 119.948 119.800 -0.047 0.000 2.152 468 Q HA -0.247 4.093 4.340 -0.000 0.000 0.206 468 Q C 2.420 178.262 176.000 -0.263 0.000 0.985 468 Q CA 1.775 57.465 55.803 -0.188 0.000 0.863 468 Q CB -0.128 28.579 28.738 -0.052 0.000 0.904 468 Q HN 0.432 nan 8.270 nan 0.000 0.422 469 R N -0.128 120.271 120.500 -0.168 0.000 2.070 469 R HA -0.167 4.173 4.340 -0.000 0.000 0.232 469 R C 2.466 178.649 176.300 -0.194 0.000 1.138 469 R CA 1.399 57.413 56.100 -0.144 0.000 0.936 469 R CB -0.640 29.612 30.300 -0.081 0.000 0.839 469 R HN 0.289 nan 8.270 nan 0.000 0.429 470 L N 1.205 122.297 121.223 -0.219 0.000 2.081 470 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 470 L C 2.093 178.781 176.870 -0.303 0.000 1.080 470 L CA 1.547 56.250 54.840 -0.227 0.000 0.754 470 L CB -0.303 41.621 42.059 -0.225 0.000 0.893 470 L HN -0.066 nan 8.230 nan 0.000 0.433 471 V N -0.049 119.577 119.914 -0.479 0.000 2.261 471 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 471 V C 2.706 178.588 176.094 -0.354 0.000 1.047 471 V CA 2.298 64.299 62.300 -0.498 0.000 1.015 471 V CB -0.682 30.718 31.823 -0.705 0.000 0.642 471 V HN 0.469 nan 8.190 nan 0.000 0.446 472 R N -0.111 120.167 120.500 -0.371 0.000 2.081 472 R HA -0.203 4.137 4.340 -0.000 0.000 0.235 472 R C 2.412 178.667 176.300 -0.076 0.000 1.131 472 R CA 1.739 57.715 56.100 -0.206 0.000 0.960 472 R CB -0.429 29.775 30.300 -0.160 0.000 0.856 472 R HN 0.690 nan 8.270 nan 0.000 0.436 473 E N 1.294 121.431 120.200 -0.106 0.000 2.070 473 E HA -0.235 4.115 4.350 -0.000 0.000 0.197 473 E C 1.933 178.486 176.600 -0.079 0.000 1.004 473 E CA 1.429 57.781 56.400 -0.080 0.000 0.805 473 E CB -0.087 29.559 29.700 -0.089 0.000 0.744 473 E HN 0.321 nan 8.360 nan 0.000 0.451 474 I N 1.058 121.582 120.570 -0.077 0.000 2.179 474 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 474 I C 2.708 178.827 176.117 0.003 0.000 1.088 474 I CA 1.057 62.328 61.300 -0.048 0.000 1.357 474 I CB -0.456 37.544 38.000 0.001 0.000 1.051 474 I HN 0.225 nan 8.210 nan 0.000 0.409 475 A N 0.236 123.128 122.820 0.119 0.000 1.873 475 A HA -0.339 3.981 4.320 -0.000 0.000 0.218 475 A C 2.222 179.897 177.584 0.152 0.000 1.193 475 A CA 2.165 54.372 52.037 0.284 0.000 0.629 475 A CB -0.852 18.391 19.000 0.405 0.000 0.826 475 A HN 0.428 nan 8.150 nan 0.000 0.447 476 Q N -0.005 119.830 119.800 0.058 0.000 2.325 476 Q HA -0.208 4.132 4.340 -0.000 0.000 0.211 476 Q C 0.659 176.608 176.000 -0.085 0.000 0.988 476 Q CA 1.935 57.741 55.803 0.005 0.000 0.887 476 Q CB -0.408 28.322 28.738 -0.013 0.000 0.915 476 Q HN 0.657 nan 8.270 nan 0.000 0.440 477 D N -1.598 118.659 120.400 -0.238 0.000 2.349 477 D HA -0.014 4.626 4.640 -0.000 0.000 0.224 477 D C 0.408 176.399 176.300 -0.514 0.000 1.029 477 D CA 0.527 54.279 54.000 -0.413 0.000 0.879 477 D CB 0.068 40.517 40.800 -0.585 0.000 0.906 477 D HN 0.377 nan 8.370 nan 0.000 0.528 478 F N -0.048 119.907 119.950 0.009 0.000 2.680 478 F HA 0.278 4.805 4.527 0.000 0.000 0.290 478 F C 0.963 176.763 175.800 0.000 0.000 1.114 478 F CA -0.235 57.768 58.000 0.004 0.000 1.333 478 F CB 0.968 39.972 39.000 0.007 0.000 1.091 478 F HN -0.329 nan 8.300 nan 0.000 0.606 479 K N 0.758 121.249 120.400 0.152 0.000 2.580 479 K HA 0.214 4.534 4.320 -0.000 0.000 0.258 479 K C -0.866 175.768 176.600 0.057 0.000 0.936 479 K CA -0.442 55.897 56.287 0.085 0.000 0.852 479 K CB 1.365 33.910 32.500 0.075 0.000 1.329 479 K HN 0.020 nan 8.250 nan 0.000 0.430 480 T N 0.563 115.136 114.554 0.031 0.000 2.868 480 T HA 0.150 4.500 4.350 -0.000 0.000 0.292 480 T C 0.102 174.817 174.700 0.024 0.000 1.028 480 T CA -0.028 62.086 62.100 0.023 0.000 1.059 480 T CB 0.717 69.591 68.868 0.010 0.000 0.991 480 T HN 0.747 nan 8.240 nan 0.000 0.531 481 D N 0.192 120.608 120.400 0.028 0.000 3.003 481 D HA -0.160 4.480 4.640 -0.000 0.000 0.223 481 D C -0.823 175.492 176.300 0.026 0.000 1.204 481 D CA 0.534 54.551 54.000 0.028 0.000 0.828 481 D CB -1.248 39.562 40.800 0.016 0.000 0.918 481 D HN 0.619 nan 8.370 nan 0.000 0.401 482 L N 1.580 122.833 121.223 0.050 0.000 2.304 482 L HA 0.687 5.027 4.340 -0.000 0.000 0.268 482 L C 1.030 177.932 176.870 0.053 0.000 1.010 482 L CA -1.079 53.769 54.840 0.013 0.000 0.813 482 L CB 1.579 43.632 42.059 -0.009 0.000 1.315 482 L HN 0.116 nan 8.230 nan 0.000 0.445 483 R N 0.343 120.816 120.500 -0.045 0.000 2.867 483 R HA 0.636 4.976 4.340 -0.000 0.000 0.268 483 R C -1.827 174.432 176.300 -0.070 0.000 1.014 483 R CA -0.762 55.370 56.100 0.054 0.000 0.946 483 R CB 2.171 32.483 30.300 0.020 0.000 1.208 483 R HN 0.219 nan 8.270 nan 0.000 0.477 484 F N 0.770 120.728 119.950 0.013 0.000 2.547 484 F HA 0.275 4.802 4.527 -0.000 0.000 0.316 484 F C 0.262 176.075 175.800 0.020 0.000 1.121 484 F CA -0.781 57.230 58.000 0.017 0.000 0.911 484 F CB 2.174 41.186 39.000 0.020 0.000 1.179 484 F HN 0.195 nan 8.300 nan 0.000 0.443 485 Q N 1.050 120.946 119.800 0.160 0.000 2.395 485 Q HA 0.037 4.377 4.340 -0.000 0.000 0.271 485 Q C 1.284 177.369 176.000 0.142 0.000 1.026 485 Q CA 0.194 56.064 55.803 0.111 0.000 0.900 485 Q CB 1.115 29.895 28.738 0.069 0.000 1.266 485 Q HN 0.828 nan 8.270 nan 0.000 0.430 486 S N 1.452 117.212 115.700 0.101 0.000 2.387 486 S HA -0.200 4.270 4.470 -0.000 0.000 0.230 486 S C 1.781 176.438 174.600 0.094 0.000 1.035 486 S CA 2.057 60.311 58.200 0.090 0.000 1.014 486 S CB -0.104 63.133 63.200 0.062 0.000 0.836 486 S HN 0.747 nan 8.310 nan 0.000 0.466 487 S N 1.143 116.894 115.700 0.085 0.000 2.428 487 S HA 0.181 4.651 4.470 -0.000 0.000 0.230 487 S C 2.066 176.728 174.600 0.102 0.000 1.014 487 S CA 0.822 59.069 58.200 0.078 0.000 0.957 487 S CB -0.705 62.529 63.200 0.056 0.000 0.784 487 S HN 0.657 nan 8.310 nan 0.000 0.499 488 A N 1.638 124.543 122.820 0.142 0.000 1.930 488 A HA 0.106 4.426 4.320 -0.000 0.000 0.217 488 A C 2.354 180.070 177.584 0.219 0.000 1.175 488 A CA 1.471 53.620 52.037 0.187 0.000 0.627 488 A CB -0.975 18.175 19.000 0.250 0.000 0.815 488 A HN 0.417 nan 8.150 nan 0.000 0.443 489 V N -0.082 119.960 119.914 0.212 0.000 2.427 489 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 489 V C 2.657 178.865 176.094 0.191 0.000 1.051 489 V CA 1.814 64.219 62.300 0.176 0.000 1.048 489 V CB -0.654 31.227 31.823 0.097 0.000 0.666 489 V HN 0.477 nan 8.190 nan 0.000 0.456 490 M N 0.026 119.699 119.600 0.121 0.000 2.086 490 M HA -0.136 4.344 4.480 -0.000 0.000 0.261 490 M C 2.436 178.770 176.300 0.057 0.000 1.067 490 M CA 2.273 57.612 55.300 0.066 0.000 1.116 490 M CB -1.498 31.130 32.600 0.047 0.000 1.348 490 M HN 0.404 nan 8.290 nan 0.000 0.407 491 A N 0.372 123.239 122.820 0.079 0.000 1.858 491 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 491 A C 2.335 179.971 177.584 0.086 0.000 1.190 491 A CA 1.420 53.497 52.037 0.068 0.000 0.617 491 A CB -1.058 17.985 19.000 0.071 0.000 0.827 491 A HN 0.458 nan 8.150 nan 0.000 0.443 492 L N -0.939 120.372 121.223 0.147 0.000 2.021 492 L HA -0.319 4.021 4.340 -0.000 0.000 0.215 492 L C 2.995 179.998 176.870 0.222 0.000 1.074 492 L CA 2.183 57.147 54.840 0.207 0.000 0.760 492 L CB -0.479 41.745 42.059 0.275 0.000 0.889 492 L HN 0.606 nan 8.230 nan 0.000 0.433 493 Q N -0.519 119.342 119.800 0.101 0.000 2.016 493 Q HA -0.217 4.123 4.340 -0.000 0.000 0.200 493 Q C 2.183 178.056 176.000 -0.212 0.000 0.978 493 Q CA 1.258 56.802 55.803 -0.432 0.000 0.833 493 Q CB 0.082 28.339 28.738 -0.801 0.000 0.895 493 Q HN 0.357 nan 8.270 nan 0.000 0.427 494 E N -0.040 120.099 120.200 -0.103 0.000 2.130 494 E HA -0.226 4.124 4.350 -0.000 0.000 0.196 494 E C 1.713 178.307 176.600 -0.011 0.000 0.998 494 E CA 1.251 57.620 56.400 -0.052 0.000 0.806 494 E CB -0.097 29.593 29.700 -0.018 0.000 0.738 494 E HN 0.442 nan 8.360 nan 0.000 0.459 495 A N 0.481 123.313 122.820 0.020 0.000 1.898 495 A HA -0.078 4.242 4.320 -0.000 0.000 0.214 495 A C 2.498 180.130 177.584 0.079 0.000 1.183 495 A CA 1.370 53.437 52.037 0.050 0.000 0.622 495 A CB -0.379 18.653 19.000 0.052 0.000 0.824 495 A HN 0.156 nan 8.150 nan 0.000 0.444 496 S N 0.065 115.814 115.700 0.080 0.000 2.354 496 S HA -0.205 4.265 4.470 -0.000 0.000 0.219 496 S C 1.889 176.565 174.600 0.126 0.000 1.035 496 S CA 1.689 59.966 58.200 0.128 0.000 1.037 496 S CB -0.449 62.859 63.200 0.180 0.000 0.956 496 S HN 0.675 nan 8.310 nan 0.000 0.428 497 E N 1.155 121.365 120.200 0.017 0.000 2.085 497 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 497 E C 2.378 179.006 176.600 0.047 0.000 0.994 497 E CA 1.052 57.459 56.400 0.012 0.000 0.801 497 E CB -0.313 29.348 29.700 -0.065 0.000 0.743 497 E HN 0.503 nan 8.360 nan 0.000 0.453 498 A N 1.167 124.016 122.820 0.049 0.000 1.883 498 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 498 A C 2.090 179.718 177.584 0.074 0.000 1.186 498 A CA 1.734 53.803 52.037 0.054 0.000 0.624 498 A CB -0.952 18.080 19.000 0.054 0.000 0.822 498 A HN 0.449 nan 8.150 nan 0.000 0.444 499 Y N 0.514 120.810 120.300 -0.006 0.000 2.128 499 Y HA -0.208 4.342 4.550 -0.000 0.000 0.284 499 Y C 1.937 177.813 175.900 -0.039 0.000 1.154 499 Y CA 2.002 60.091 58.100 -0.018 0.000 1.149 499 Y CB -0.406 38.046 38.460 -0.014 0.000 0.976 499 Y HN 0.223 nan 8.280 nan 0.000 0.505 500 L N -1.077 120.090 121.223 -0.094 0.000 1.994 500 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 500 L C 2.446 179.228 176.870 -0.147 0.000 1.071 500 L CA 1.324 56.021 54.840 -0.239 0.000 0.745 500 L CB -0.957 41.101 42.059 -0.002 0.000 0.892 500 L HN 0.081 nan 8.230 nan 0.000 0.431 501 V N 0.297 120.231 119.914 0.033 0.000 2.439 501 V HA -0.374 3.746 4.120 -0.000 0.000 0.253 501 V C 2.619 178.736 176.094 0.038 0.000 1.074 501 V CA 2.017 64.379 62.300 0.103 0.000 1.076 501 V CB -0.982 30.874 31.823 0.055 0.000 0.664 501 V HN 0.538 nan 8.190 nan 0.000 0.461 502 A N -0.824 121.954 122.820 -0.069 0.000 1.975 502 A HA -0.013 4.307 4.320 -0.000 0.000 0.215 502 A C 2.033 179.518 177.584 -0.165 0.000 1.170 502 A CA 1.293 53.274 52.037 -0.092 0.000 0.656 502 A CB -0.320 18.623 19.000 -0.094 0.000 0.821 502 A HN 0.461 nan 8.150 nan 0.000 0.449 503 L N -1.739 119.281 121.223 -0.338 0.000 2.240 503 L HA 0.170 4.510 4.340 -0.000 0.000 0.211 503 L C 1.844 178.539 176.870 -0.292 0.000 1.106 503 L CA 1.470 56.064 54.840 -0.410 0.000 0.793 503 L CB -0.608 41.029 42.059 -0.704 0.000 0.927 503 L HN 0.384 nan 8.230 nan 0.000 0.446 504 F N -0.203 119.668 119.950 -0.131 0.000 2.325 504 F HA -0.095 4.432 4.527 -0.000 0.000 0.299 504 F C 2.330 178.092 175.800 -0.063 0.000 1.090 504 F CA 0.800 58.752 58.000 -0.081 0.000 1.392 504 F CB 0.068 39.027 39.000 -0.069 0.000 1.053 504 F HN 0.149 nan 8.300 nan 0.000 0.521 505 E N 0.298 120.552 120.200 0.090 0.000 2.051 505 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 505 E C 1.665 178.276 176.600 0.018 0.000 0.991 505 E CA 1.459 57.885 56.400 0.044 0.000 0.799 505 E CB -0.067 29.641 29.700 0.013 0.000 0.748 505 E HN 0.312 nan 8.360 nan 0.000 0.449 506 D N -0.310 120.078 120.400 -0.019 0.000 2.178 506 D HA -0.087 4.553 4.640 -0.000 0.000 0.202 506 D C 1.855 178.149 176.300 -0.010 0.000 0.974 506 D CA 1.012 54.995 54.000 -0.028 0.000 0.841 506 D CB -0.172 40.592 40.800 -0.059 0.000 0.953 506 D HN 0.122 nan 8.370 nan 0.000 0.478 507 T N 0.764 115.321 114.554 0.005 0.000 2.777 507 T HA -0.139 4.211 4.350 -0.000 0.000 0.266 507 T C 1.762 176.498 174.700 0.060 0.000 1.040 507 T CA 1.059 63.179 62.100 0.034 0.000 1.141 507 T CB -0.248 68.659 68.868 0.064 0.000 0.868 507 T HN 0.053 nan 8.240 nan 0.000 0.444 508 N N 0.882 119.627 118.700 0.075 0.000 2.205 508 N HA 0.002 4.742 4.740 -0.000 0.000 0.186 508 N C 1.692 177.230 175.510 0.047 0.000 1.015 508 N CA 0.893 53.980 53.050 0.060 0.000 0.862 508 N CB -0.403 38.115 38.487 0.052 0.000 0.986 508 N HN 0.323 nan 8.380 nan 0.000 0.429 509 L N -0.740 120.505 121.223 0.037 0.000 2.056 509 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 509 L C 2.220 179.120 176.870 0.050 0.000 1.078 509 L CA 0.887 55.746 54.840 0.032 0.000 0.749 509 L CB -0.486 41.577 42.059 0.006 0.000 0.901 509 L HN 0.344 nan 8.230 nan 0.000 0.433 510 C N -0.422 118.901 119.300 0.038 0.000 2.440 510 C HA -0.096 4.364 4.460 -0.000 0.000 0.278 510 C C 3.096 178.141 174.990 0.093 0.000 1.295 510 C CA 0.646 59.699 59.018 0.058 0.000 1.738 510 C CB -0.893 26.864 27.740 0.028 0.000 1.987 510 C HN 0.607 nan 8.230 nan 0.000 0.492 511 A N 0.504 123.365 122.820 0.069 0.000 1.902 511 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 511 A C 2.017 179.637 177.584 0.060 0.000 1.181 511 A CA 1.508 53.581 52.037 0.059 0.000 0.623 511 A CB -0.549 18.481 19.000 0.049 0.000 0.818 511 A HN 0.594 nan 8.150 nan 0.000 0.443 512 I N -1.400 119.210 120.570 0.067 0.000 2.315 512 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 512 I C 2.469 178.637 176.117 0.085 0.000 1.117 512 I CA 1.713 63.049 61.300 0.061 0.000 1.404 512 I CB -0.574 37.459 38.000 0.055 0.000 1.071 512 I HN 0.523 nan 8.210 nan 0.000 0.419 513 H N 1.580 120.654 119.070 0.007 0.000 2.422 513 H HA -0.096 4.460 4.556 -0.000 0.000 0.298 513 H C 1.851 177.182 175.328 0.005 0.000 1.098 513 H CA 1.576 57.627 56.048 0.005 0.000 1.315 513 H CB 0.118 29.883 29.762 0.005 0.000 1.382 513 H HN 0.305 nan 8.280 nan 0.000 0.523 514 A N 0.120 122.947 122.820 0.012 0.000 2.370 514 A HA 0.165 4.485 4.320 -0.000 0.000 0.238 514 A C 0.416 177.976 177.584 -0.039 0.000 1.289 514 A CA 0.149 52.160 52.037 -0.043 0.000 0.885 514 A CB -0.317 18.693 19.000 0.017 0.000 0.961 514 A HN 0.507 nan 8.150 nan 0.000 0.499 515 K N -0.417 119.961 120.400 -0.036 0.000 3.150 515 K HA -0.193 4.127 4.320 -0.000 0.000 0.267 515 K C -0.209 176.387 176.600 -0.008 0.000 1.028 515 K CA 0.938 57.210 56.287 -0.024 0.000 0.753 515 K CB -1.299 31.178 32.500 -0.040 0.000 1.288 515 K HN 0.703 nan 8.250 nan 0.000 0.473 516 R N -0.773 119.730 120.500 0.005 0.000 2.950 516 R HA 0.540 4.880 4.340 -0.000 0.000 0.253 516 R C 1.015 177.322 176.300 0.013 0.000 1.168 516 R CA -0.298 55.807 56.100 0.009 0.000 1.014 516 R CB 1.256 31.564 30.300 0.014 0.000 1.228 516 R HN 0.059 nan 8.270 nan 0.000 0.487 517 V N -2.892 117.029 119.914 0.011 0.000 3.392 517 V HA 0.426 4.546 4.120 -0.000 0.000 0.285 517 V C 0.277 176.376 176.094 0.010 0.000 1.582 517 V CA -0.118 62.188 62.300 0.010 0.000 1.034 517 V CB 0.406 32.232 31.823 0.005 0.000 0.846 517 V HN 0.438 nan 8.190 nan 0.000 0.431 518 I N 3.756 124.334 120.570 0.013 0.000 2.312 518 I HA 0.443 4.613 4.170 -0.000 0.000 0.290 518 I C 0.070 176.202 176.117 0.025 0.000 1.008 518 I CA -0.890 60.418 61.300 0.013 0.000 1.226 518 I CB 1.711 39.718 38.000 0.011 0.000 1.371 518 I HN 0.293 nan 8.210 nan 0.000 0.468 519 I N 4.560 125.149 120.570 0.033 0.000 2.529 519 I HA 0.406 4.576 4.170 -0.000 0.000 0.284 519 I C -0.292 175.861 176.117 0.060 0.000 1.082 519 I CA -0.002 61.333 61.300 0.058 0.000 1.406 519 I CB 0.697 38.753 38.000 0.094 0.000 1.405 519 I HN 0.553 nan 8.210 nan 0.000 0.548 520 M N 5.285 124.920 119.600 0.058 0.000 2.819 520 M HA 0.427 4.907 4.480 -0.000 0.000 0.300 520 M C -1.929 174.402 176.300 0.051 0.000 1.237 520 M CA -1.608 53.722 55.300 0.050 0.000 0.813 520 M CB 1.752 34.373 32.600 0.036 0.000 1.755 520 M HN 0.263 nan 8.290 nan 0.000 0.484 521 P HA -0.147 nan 4.420 nan 0.000 0.217 521 P C 0.715 178.029 177.300 0.025 0.000 1.150 521 P CA 1.421 64.541 63.100 0.034 0.000 0.832 521 P CB -0.140 31.578 31.700 0.029 0.000 0.787 522 K N -0.645 119.769 120.400 0.025 0.000 2.280 522 K HA -0.146 4.174 4.320 -0.000 0.000 0.202 522 K C 1.204 177.817 176.600 0.022 0.000 1.047 522 K CA 1.516 57.816 56.287 0.022 0.000 0.942 522 K CB -0.734 31.779 32.500 0.023 0.000 0.739 522 K HN 0.081 nan 8.250 nan 0.000 0.457 523 D N 1.383 121.800 120.400 0.028 0.000 2.123 523 D HA -0.037 4.603 4.640 -0.000 0.000 0.200 523 D C 2.056 178.361 176.300 0.008 0.000 0.976 523 D CA 0.991 55.008 54.000 0.028 0.000 0.831 523 D CB -0.041 40.786 40.800 0.044 0.000 0.974 523 D HN 0.287 nan 8.370 nan 0.000 0.469 524 I N 0.986 121.556 120.570 0.001 0.000 2.252 524 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 524 I C 2.520 178.621 176.117 -0.026 0.000 1.102 524 I CA 0.902 62.180 61.300 -0.037 0.000 1.385 524 I CB -0.178 37.792 38.000 -0.051 0.000 1.064 524 I HN -0.069 nan 8.210 nan 0.000 0.414 525 Q N 0.235 120.031 119.800 -0.007 0.000 2.077 525 Q HA -0.280 4.060 4.340 -0.000 0.000 0.206 525 Q C 2.296 178.295 176.000 -0.002 0.000 0.989 525 Q CA 1.796 57.599 55.803 -0.001 0.000 0.853 525 Q CB -0.329 28.414 28.738 0.007 0.000 0.907 525 Q HN 0.366 nan 8.270 nan 0.000 0.418 526 L N 0.330 121.553 121.223 -0.000 0.000 2.083 526 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 526 L C 2.104 178.965 176.870 -0.014 0.000 1.083 526 L CA 1.971 56.810 54.840 -0.002 0.000 0.752 526 L CB -0.660 41.403 42.059 0.006 0.000 0.899 526 L HN 0.147 nan 8.230 nan 0.000 0.433 527 A N -0.501 122.305 122.820 -0.023 0.000 1.898 527 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 527 A C 2.394 179.959 177.584 -0.031 0.000 1.181 527 A CA 1.530 53.545 52.037 -0.037 0.000 0.620 527 A CB -0.496 18.471 19.000 -0.055 0.000 0.819 527 A HN 0.473 nan 8.150 nan 0.000 0.442 528 R N -1.031 119.454 120.500 -0.024 0.000 2.148 528 R HA -0.051 4.288 4.340 -0.000 0.000 0.227 528 R C 2.435 178.737 176.300 0.003 0.000 1.103 528 R CA 1.197 57.295 56.100 -0.004 0.000 0.983 528 R CB -0.247 30.058 30.300 0.008 0.000 0.874 528 R HN 0.504 nan 8.270 nan 0.000 0.451 529 R N 0.998 121.497 120.500 -0.002 0.000 2.073 529 R HA -0.016 4.324 4.340 -0.000 0.000 0.229 529 R C 2.085 178.383 176.300 -0.003 0.000 1.120 529 R CA 1.133 57.233 56.100 0.000 0.000 0.967 529 R CB -0.055 30.245 30.300 0.000 0.000 0.862 529 R HN 0.164 nan 8.270 nan 0.000 0.436 530 I N 0.159 120.723 120.570 -0.010 0.000 2.676 530 I HA -0.174 3.996 4.170 -0.000 0.000 0.259 530 I C 2.005 178.116 176.117 -0.010 0.000 1.194 530 I CA 0.894 62.186 61.300 -0.014 0.000 1.473 530 I CB -0.135 37.849 38.000 -0.026 0.000 1.096 530 I HN 0.126 nan 8.210 nan 0.000 0.443 531 R N 0.786 121.283 120.500 -0.006 0.000 2.276 531 R HA 0.035 4.375 4.340 -0.000 0.000 0.203 531 R C 1.466 177.773 176.300 0.011 0.000 1.017 531 R CA 0.702 56.805 56.100 0.004 0.000 1.010 531 R CB 0.005 30.312 30.300 0.011 0.000 0.900 531 R HN 0.480 nan 8.270 nan 0.000 0.469 532 G N 0.844 109.649 108.800 0.008 0.000 2.143 532 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.249 532 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.249 532 G C 0.471 175.380 174.900 0.014 0.000 0.981 532 G CA 0.488 45.593 45.100 0.009 0.000 0.665 532 G HN 0.446 nan 8.290 nan 0.000 0.528 533 E N -1.058 119.154 120.200 0.021 0.000 2.385 533 E HA 0.168 4.517 4.350 -0.000 0.000 0.194 533 E C 2.349 178.961 176.600 0.019 0.000 1.013 533 E CA 0.371 56.788 56.400 0.027 0.000 0.866 533 E CB 0.285 30.018 29.700 0.055 0.000 0.832 533 E HN 0.566 nan 8.360 nan 0.000 0.500 534 R N 0.137 120.646 120.500 0.015 0.000 1.864 534 R HA 0.363 4.703 4.340 -0.000 0.000 0.174 534 R C 0.308 176.613 176.300 0.008 0.000 1.773 534 R CA 0.618 56.725 56.100 0.012 0.000 1.381 534 R CB 0.237 30.543 30.300 0.010 0.000 1.066 534 R HN 0.021 nan 8.270 nan 0.000 0.482 535 A N 0.000 122.824 122.820 0.007 0.000 2.254 535 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 535 A CA 0.000 52.040 52.037 0.005 0.000 0.836 535 A CB 0.000 19.003 19.000 0.005 0.000 0.831 535 A HN 0.000 nan 8.150 nan 0.000 0.486